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{
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"results": [
{
"id": "mp-776237",
"created_at": "2022-09-04T14:44:29.380968Z",
"structure_string": "Li4 Mn3 Co3 Sn2 O16\n1.0\n5.809304 -0.007930 0.006426\n-2.911603 5.043938 0.000697\n0.008135 0.006111 9.638179\nLi Mn Co Sn O\n4 3 3 2 16\ndirect\n0.333515 0.666743 0.893803 Li\n0.001466 0.000788 0.995816 Li\n0.005684 0.003138 0.493452 Li\n0.670929 0.335604 0.388399 Li\n0.660781 0.830165 0.215246 Mn\n0.830451 0.661218 0.715962 Mn\n0.830245 0.169097 0.716013 Mn\n0.170743 0.830813 0.215731 Co\n0.170396 0.339928 0.215595 Co\n0.340777 0.170346 0.715358 Co\n0.328492 0.664088 0.491422 Sn\n0.659762 0.329896 0.995276 Sn\n0.153477 0.839304 0.603775 O\n0.035796 0.518176 0.330331 O\n0.334029 0.667249 0.112989 O\n0.999968 0.999777 0.307051 O\n0.002509 0.000997 0.808560 O\n0.153264 0.314094 0.603752 O\n0.484896 0.968245 0.332187 O\n0.484755 0.516196 0.332056 O\n0.309596 0.154757 0.103557 O\n0.682574 0.841267 0.603470 O\n0.518805 0.485945 0.832619 O\n0.518902 0.032777 0.832734 O\n0.670322 0.335536 0.611311 O\n0.840459 0.684300 0.103925 O\n0.967088 0.483527 0.833360 O\n0.840315 0.156328 0.104089 O\n",
"nsites": 28,
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"elements": [
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"Mn",
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],
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"density_atomic": 0.09922295747514348,
"volume": 282.19275772962453,
"volume_molar": 6.069301816072775,
"formula_full": "Li4 Mn3 Co3 Sn2 O16",
"formula_reduced": "Li4Mn3Co3(SnO8)2",
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"updated_at": "2021-11-28T01:36:43.869000Z",
"spacegroup": 8
},
{
"id": "mp-1223387",
"created_at": "2022-09-04T14:44:26.690436Z",
"structure_string": "K1 Na4 Cl5\n1.0\n16.952993 -2.058688 0.000000\n16.952993 2.058688 0.000000\n16.702996 0.000000 3.556978\nK Na Cl\n1 4 5\ndirect\n0.000000 0.000000 0.000000 K\n0.596229 0.596229 0.596229 Na\n0.199226 0.199226 0.199226 Na\n0.800774 0.800774 0.800774 Na\n0.403771 0.403771 0.403771 Na\n0.705516 0.705516 0.705516 Cl\n0.500000 0.500000 0.500000 Cl\n0.102184 0.102184 0.102184 Cl\n0.294484 0.294484 0.294484 Cl\n0.897816 0.897816 0.897816 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Na",
"Cl"
],
"chemical_system": "Cl-K-Na",
"density": 2.0620825762929638,
"density_atomic": 0.0402765172397394,
"volume": 248.2836323825278,
"volume_molar": 14.951989826116767,
"formula_full": "K1 Na4 Cl5",
"formula_reduced": "KNa4Cl5",
"formula_anonymous": "AB4C5",
"energy": -36.91268069,
"energy_per_atom": -3.6912680690000004,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 4.9686,
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"updated_at": "2021-11-28T01:36:37.689000Z",
"spacegroup": 166
},
{
"id": "mp-1222255",
"created_at": "2022-09-04T14:44:30.819132Z",
"structure_string": "Mg1 Ti2 Nb2 Pb5 O15\n1.0\n2.836308 5.100621 0.000000\n-2.836308 5.100621 0.000000\n0.000000 2.820853 11.781020\nMg Ti Nb Pb O\n1 2 2 5 15\ndirect\n0.309187 0.309187 0.097363 Mg\n0.111655 0.111655 0.691088 Ti\n0.513233 0.513233 0.499586 Ti\n0.702123 0.702123 0.902672 Nb\n0.909916 0.909916 0.295000 Nb\n0.025790 0.025790 0.981566 Pb\n0.428658 0.428658 0.793083 Pb\n0.830726 0.830726 0.592651 Pb\n0.231452 0.231452 0.390635 Pb\n0.629511 0.629511 0.181400 Pb\n0.680608 0.680608 0.412139 O\n0.279419 0.279419 0.605793 O\n0.882169 0.882169 0.803645 O\n0.500448 0.500448 0.994037 O\n0.086679 0.086679 0.207834 O\n0.586203 0.074993 0.215679 O\n0.181701 0.676222 0.413535 O\n0.779355 0.279129 0.607554 O\n0.374748 0.885877 0.802246 O\n0.982038 0.485178 0.004986 O\n0.074993 0.586203 0.215679 O\n0.676222 0.181701 0.413535 O\n0.279129 0.779355 0.607554 O\n0.885877 0.374748 0.802246 O\n0.485178 0.982038 0.004986 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
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"Ti",
"Nb",
"Pb",
"O"
],
"chemical_system": "Mg-Nb-O-Pb-Ti",
"density": 7.705894787954597,
"density_atomic": 0.07334164982183478,
"volume": 340.8704339312145,
"volume_molar": 8.211078936224217,
"formula_full": "Mg1 Ti2 Nb2 Pb5 O15",
"formula_reduced": "MgTi2Nb2(PbO3)5",
"formula_anonymous": "AB2C2D5E15",
"energy": -194.31177858,
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"updated_at": "2021-11-28T01:36:45.394000Z",
"spacegroup": 8
},
{
"id": "mp-758095",
"created_at": "2022-09-04T14:44:30.934892Z",
"structure_string": "Li4 Ni6 O12\n1.0\n-2.764542 5.045163 0.065196\n2.762460 1.744355 4.856121\n2.864544 3.355186 -4.864649\nLi Ni O\n4 6 12\ndirect\n0.175824 0.807525 0.310019 Li\n0.675822 0.807525 0.310020 Li\n0.824179 0.192451 0.689943 Li\n0.324181 0.192451 0.689942 Li\n0.500000 0.999995 0.000003 Ni\n0.163927 0.332089 0.330976 Ni\n0.836075 0.667918 0.669033 Ni\n0.000000 0.999995 0.000003 Ni\n0.663925 0.332089 0.330977 Ni\n0.336075 0.667918 0.669032 Ni\n0.236892 0.215190 0.017301 O\n0.736898 0.215187 0.017303 O\n0.763106 0.784814 0.982705 O\n0.263100 0.784817 0.982703 O\n0.904553 0.084348 0.306101 O\n0.404546 0.084347 0.306110 O\n0.095442 0.915658 0.693911 O\n0.595450 0.915660 0.693902 O\n0.077709 0.423636 0.640199 O\n0.577720 0.423642 0.640188 O\n0.922293 0.576375 0.359809 O\n0.422282 0.576368 0.359820 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.593187803238459,
"density_atomic": 0.10640318510285685,
"volume": 206.7607278742008,
"volume_molar": 5.659737304084058,
"formula_full": "Li4 Ni6 O12",
"formula_reduced": "Li2(NiO2)3",
"formula_anonymous": "A2B3C6",
"energy": -130.18798979,
"energy_per_atom": -5.917635899545454,
"energy_above_hull": null,
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"energy_uncorrected": -106.69798979,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.389000Z",
"spacegroup": 2
},
{
"id": "mp-1222779",
"created_at": "2022-09-04T14:44:26.761952Z",
"structure_string": "Li2 Cu1 Ge1\n1.0\n-1.991380 -1.991380 0.000000\n0.000000 1.991380 -1.991380\n4.924804 -4.924804 -6.916184\nLi Cu Ge\n2 1 1\ndirect\n0.413272 0.826543 0.760185 Li\n0.994409 0.988818 0.016773 Li\n0.589157 0.178314 0.232529 Cu\n0.503162 0.006325 0.490513 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Cu",
"Ge"
],
"chemical_system": "Cu-Ge-Li",
"density": 3.7480453411288983,
"density_atomic": 0.06016274389460935,
"volume": 66.48632926395507,
"volume_molar": 10.009750836081118,
"formula_full": "Li2 Cu1 Ge1",
"formula_reduced": "Li2CuGe",
"formula_anonymous": "ABC2",
"energy": -11.96964762,
"energy_per_atom": -2.992411905,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -11.96964762,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.111000Z",
"spacegroup": 160
},
{
"id": "mp-863696",
"created_at": "2022-09-04T14:45:09.955490Z",
"structure_string": "Pm2 Mg1 Si1\n1.0\n0.000000 3.685574 3.685574\n3.685574 0.000000 3.685574\n3.685574 3.685574 0.000000\nPm Mg Si\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Mg",
"Si"
],
"chemical_system": "Mg-Pm-Si",
"density": 5.67839240943935,
"density_atomic": 0.03994979813047003,
"volume": 100.12566238599258,
"volume_molar": 15.074270814417119,
"formula_full": "Pm2 Mg1 Si1",
"formula_reduced": "Pm2MgSi",
"formula_anonymous": "ABC2",
"energy": -17.61416366,
"energy_per_atom": -4.403540915,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -17.68516366,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.129000Z",
"spacegroup": 225
},
{
"id": "mp-504165",
"created_at": "2022-09-04T14:44:26.691673Z",
"structure_string": "Ni4 P4 O16\n1.0\n4.805060 0.000000 0.000000\n0.000000 5.752669 0.000000\n0.000000 0.000000 9.937162\nNi P O\n4 4 16\ndirect\n0.450792 0.750000 0.228448 Ni\n0.950792 0.250000 0.271552 Ni\n0.049208 0.750000 0.728448 Ni\n0.549208 0.250000 0.771552 Ni\n0.394766 0.250000 0.092739 P\n0.894766 0.750000 0.407261 P\n0.105234 0.250000 0.592739 P\n0.605234 0.750000 0.907261 P\n0.673355 0.750000 0.058297 O\n0.710921 0.250000 0.109878 O\n0.247153 0.041122 0.165524 O\n0.247153 0.458878 0.165524 O\n0.747153 0.541122 0.334476 O\n0.747153 0.958878 0.334476 O\n0.210921 0.750000 0.390122 O\n0.173355 0.250000 0.441703 O\n0.826645 0.750000 0.558297 O\n0.789079 0.250000 0.609878 O\n0.252847 0.041122 0.665524 O\n0.252847 0.458878 0.665524 O\n0.752847 0.541122 0.834476 O\n0.752847 0.958878 0.834476 O\n0.289079 0.750000 0.890122 O\n0.326645 0.250000 0.941703 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 3.715804064226394,
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"volume": 274.68223410096846,
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"formula_full": "Ni4 P4 O16",
"formula_reduced": "NiPO4",
"formula_anonymous": "ABC4",
"energy": -170.35322384,
"energy_per_atom": -7.098050993333334,
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"updated_at": "2021-11-28T01:36:38.375000Z",
"spacegroup": 62
},
{
"id": "mp-1218119",
"created_at": "2022-09-04T14:44:26.693149Z",
"structure_string": "Ta6 Mn1 C3 S6\n1.0\n4.960817 2.865304 0.000000\n-4.960817 2.865304 0.000000\n0.000000 1.900044 8.716758\nTa Mn C S\n6 1 3 6\ndirect\n0.122930 0.122930 0.631773 Ta\n0.455631 0.788927 0.632401 Ta\n0.788927 0.455631 0.632401 Ta\n0.211073 0.544369 0.367599 Ta\n0.544369 0.211073 0.367599 Ta\n0.877070 0.877070 0.368227 Ta\n0.000000 0.000000 0.000000 Mn\n0.167779 0.832221 0.500000 C\n0.500000 0.500000 0.500000 C\n0.832221 0.167779 0.500000 C\n0.278793 0.278793 0.177276 S\n0.603824 0.941111 0.177722 S\n0.941111 0.603824 0.177722 S\n0.058889 0.396176 0.822278 S\n0.396176 0.058889 0.822278 S\n0.721207 0.721207 0.822724 S\n",
"nsites": 16,
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"elements": [
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"Mn",
"C",
"S"
],
"chemical_system": "C-Mn-S-Ta",
"density": 9.173999093077573,
"density_atomic": 0.06456707094975057,
"volume": 247.8043337671617,
"volume_molar": 9.326953618024179,
"formula_full": "Ta6 Mn1 C3 S6",
"formula_reduced": "Ta6Mn(CS2)3",
"formula_anonymous": "AB3C6D6",
"energy": -149.83888381,
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"updated_at": "2021-11-28T01:36:37.276000Z",
"spacegroup": 12
},
{
"id": "mp-1219040",
"created_at": "2022-09-04T14:44:26.718679Z",
"structure_string": "Sm4 H4 C4 O16\n1.0\n0.000000 -4.949427 0.000000\n-7.243969 0.000000 0.000000\n0.000000 0.000000 -8.606900\nSm H C O\n4 4 4 16\ndirect\n0.748060 0.140555 0.163284 Sm\n0.751940 0.640555 0.336716 Sm\n0.248060 0.859445 0.836716 Sm\n0.251940 0.359445 0.663284 Sm\n0.860577 0.002998 0.470302 H\n0.639423 0.502998 0.029698 H\n0.360577 0.997002 0.529698 H\n0.139423 0.497002 0.970302 H\n0.249260 0.301917 0.324327 C\n0.250740 0.801917 0.175673 C\n0.749260 0.698083 0.675673 C\n0.750740 0.198083 0.824327 C\n0.250553 0.204466 0.199317 O\n0.249447 0.704466 0.300683 O\n0.750553 0.795534 0.800683 O\n0.749447 0.295534 0.699317 O\n0.744743 0.958604 0.385984 O\n0.755257 0.458604 0.114016 O\n0.244743 0.041396 0.614016 O\n0.255257 0.541396 0.885984 O\n0.021348 0.347282 0.389181 O\n0.478652 0.847283 0.110819 O\n0.521348 0.652717 0.610819 O\n0.978652 0.152718 0.889181 O\n0.973914 0.653489 0.607569 O\n0.526086 0.153489 0.892431 O\n0.473914 0.346511 0.392431 O\n0.026086 0.846511 0.107569 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sm",
"density": 4.894134562252886,
"density_atomic": 0.09073602883800527,
"volume": 308.58745262027657,
"volume_molar": 6.636989558746915,
"formula_full": "Sm4 H4 C4 O16",
"formula_reduced": "SmHCO4",
"formula_anonymous": "ABCD4",
"energy": -219.92040744,
"energy_per_atom": -7.8543002657142855,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:33.527000Z",
"spacegroup": 19
},
{
"id": "mp-1232341",
"created_at": "2022-09-04T14:44:26.725001Z",
"structure_string": "K2 Li2 Cu1 Br2 O2\n1.0\n-2.059987 2.059987 11.824567\n2.059987 -2.059987 11.824567\n2.059987 2.059987 -11.824567\nK Li Cu Br O\n2 2 1 2 2\ndirect\n0.931289 0.931289 0.000000 K\n0.068711 0.068711 0.000000 K\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Cu\n0.311338 0.311338 0.000000 Br\n0.688662 0.688662 0.000000 Br\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 9,
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"elements": [
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"Br",
"O"
],
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"density": 2.8743785728662408,
"density_atomic": 0.044840279641907205,
"volume": 200.7123967975593,
"volume_molar": 13.430203397687505,
"formula_full": "K2 Li2 Cu1 Br2 O2",
"formula_reduced": "K2Li2Cu(BrO)2",
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"spacegroup": 139
},
{
"id": "mp-1217580",
"created_at": "2022-09-04T14:44:26.987976Z",
"structure_string": "Th14 Au51\n1.0\n6.508992 -11.273905 0.000000\n6.508992 11.273905 0.000000\n0.000000 0.000000 9.401704\nTh Au\n14 51\ndirect\n0.666667 0.333333 0.703147 Th\n0.666667 0.333333 0.296853 Th\n0.390486 0.946292 0.000000 Th\n0.555806 0.609514 0.000000 Th\n0.053708 0.444194 0.000000 Th\n0.953416 0.733908 0.000000 Th\n0.780491 0.046584 0.000000 Th\n0.266092 0.219509 0.000000 Th\n0.988901 0.189546 0.500000 Th\n0.200645 0.011099 0.500000 Th\n0.810454 0.799355 0.500000 Th\n0.343850 0.476652 0.500000 Th\n0.132802 0.656150 0.500000 Th\n0.523348 0.867198 0.500000 Th\n0.042244 0.216611 0.847568 Au\n0.174367 0.957756 0.847568 Au\n0.783389 0.825633 0.847568 Au\n0.289055 0.451369 0.848163 Au\n0.162313 0.710945 0.848163 Au\n0.548631 0.837687 0.848163 Au\n0.289055 0.451369 0.151837 Au\n0.162313 0.710945 0.151837 Au\n0.548631 0.837687 0.151837 Au\n0.042244 0.216611 0.152432 Au\n0.174367 0.957756 0.152432 Au\n0.783389 0.825633 0.152432 Au\n0.327633 0.891293 0.663628 Au\n0.563660 0.672367 0.663628 Au\n0.108707 0.436340 0.663628 Au\n0.006977 0.776693 0.663583 Au\n0.769716 0.993023 0.663583 Au\n0.223307 0.230284 0.663583 Au\n0.006977 0.776693 0.336417 Au\n0.769716 0.993023 0.336417 Au\n0.223307 0.230284 0.336417 Au\n0.327633 0.891293 0.336372 Au\n0.563660 0.672367 0.336372 Au\n0.108707 0.436340 0.336372 Au\n0.000000 0.000000 0.000000 Au\n0.333333 0.666667 0.000000 Au\n0.000000 0.000000 0.689457 Au\n0.333333 0.666667 0.688640 Au\n0.333333 0.666667 0.311360 Au\n0.000000 0.000000 0.310543 Au\n0.858392 0.259255 0.771993 Au\n0.400863 0.141608 0.771993 Au\n0.740745 0.599137 0.771993 Au\n0.474973 0.411659 0.768859 Au\n0.936686 0.525027 0.768859 Au\n0.588341 0.063314 0.768859 Au\n0.474973 0.411659 0.231141 Au\n0.936686 0.525027 0.231141 Au\n0.588341 0.063314 0.231141 Au\n0.858392 0.259255 0.228007 Au\n0.400863 0.141608 0.228007 Au\n0.740745 0.599137 0.228007 Au\n0.487057 0.096394 0.500000 Au\n0.609338 0.512943 0.500000 Au\n0.903606 0.390662 0.500000 Au\n0.846893 0.571373 0.500000 Au\n0.724480 0.153107 0.500000 Au\n0.428627 0.275520 0.500000 Au\n0.696453 0.226113 0.000000 Au\n0.529660 0.303547 0.000000 Au\n0.773887 0.470340 0.000000 Au\n",
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"elements": [
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],
"chemical_system": "Au-Th",
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"formula_reduced": "Th14Au51",
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"updated_at": "2021-11-28T01:36:39.696000Z",
"spacegroup": 174
},
{
"id": "mp-1222607",
"created_at": "2022-09-04T14:44:27.074494Z",
"structure_string": "Li2 Sn1 Pt1\n1.0\n0.000000 3.181389 3.181389\n3.181389 0.000000 3.181389\n3.181389 3.181389 0.000000\nLi Sn Pt\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Sn\n0.750000 0.750000 0.750000 Pt\n",
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"elements": [
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],
"chemical_system": "Li-Pt-Sn",
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"density_atomic": 0.06211259447175946,
"volume": 64.39917755840432,
"volume_molar": 9.695522802123598,
"formula_full": "Li2 Sn1 Pt1",
"formula_reduced": "Li2SnPt",
"formula_anonymous": "ABC2",
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"total_magnetization": 0.000121,
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"updated_at": "2021-11-28T01:36:40.211000Z",
"spacegroup": 216
}
]
}